LAMMPS (8 Mar 2018)
  using 1 OpenMP thread(s) per MPI task
# REAX potential for Nitroamines system
# .....

dimension      3
boundary       p p p
units		real

atom_style	charge
read_data	data.FC
  orthogonal box = (-82.62 -79.5011 -50) to (82.62 79.5011 50)
  2 by 2 by 1 MPI processor grid
  reading atoms ...
  17280 atoms

pair_style	reax/c NULL
pair_coeff	* * ffield.reax.FC C F
Reading potential file ffield.reax.FC with DATE: 2013-06-28
neighbor	2. bin
neigh_modify	every 10 delay 0 check no
fix             2 all qeq/reax 1 0.0 10.0 1e-6 reax/c

# should equilibrate much longer in practice

fix		1 all npt temp 100.0 100.0 10.0 iso 1.0 1. 2000.0
timestep        0.2
thermo_style    custom step temp epair etotal press
thermo          1
dump            4 all xyz 5000 dumpnpt.xyz
run             10
Neighbor list info ...
  update every 10 steps, delay 0 steps, check no
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12
  ghost atom cutoff = 12
  binsize = 6, bins = 28 27 17
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair reax/c, perpetual
      attributes: half, newton off, ghost
      pair build: half/bin/newtoff/ghost
      stencil: half/ghost/bin/3d/newtoff
      bin: standard
  (2) fix qeq/reax, perpetual, copy from (1)
      attributes: half, newton off, ghost
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 149.3 | 149.3 | 149.3 Mbytes
Step Temp E_pair TotEng Press 
       0            0   -808525.04   -808525.04    58194.694 
       1    4.9935726   -808803.89   -808546.69    58205.825 
       2     19.98696   -809640.54    -808611.1    58239.155 
       3    45.012616   -811035.31   -808716.91    58294.499 
       4    80.103613    -812988.6   -808862.83    58371.547 
       5    125.26228   -815500.71   -809049.03    58469.871 
       6     180.4316   -818571.61    -809278.4    58588.935 
       7    245.47913   -822200.79   -809557.28    58728.142 
       8    320.17692   -826387.27   -809896.43    58886.877 
       9    404.17073   -831129.48    -810312.5    59064.551 
      10    497.02486   -836425.19   -810825.72    59260.714 
Loop time of 6.02109 on 4 procs for 10 steps with 17280 atoms

Performance: 0.029 ns/day, 836.262 hours/ns, 1.661 timesteps/s
99.0% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.9482     | 5.1186     | 5.3113     |   7.4 | 85.01
Neigh   | 0.024811   | 0.025702   | 0.027556   |   0.7 |  0.43
Comm    | 0.0027421  | 0.19541    | 0.36565    |  38.1 |  3.25
Output  | 0.00053239 | 0.00057119 | 0.00067186 |   0.0 |  0.01
Modify  | 0.67876    | 0.68059    | 0.68165    |   0.1 | 11.30
Other   |            | 0.0001779  |            |       |  0.00

Nlocal:    4320 ave 4320 max 4320 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost:    2856 ave 2856 max 2856 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs:    691892 ave 691892 max 691892 min
Histogram: 4 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2767568
Ave neighs/atom = 160.16
Neighbor list builds = 1
Dangerous builds not checked

unfix           1

fix             1  all nvt temp 100.0 100.0 100.0
thermo_style    custom step temp epair etotal press
timestep	0.2

#dump		5 all xyz 5000 dumpnvt.xyz
#dump            6 all custom 5000 dumpidtype.dat id type x y z

run		10
Per MPI rank memory allocation (min/avg/max) = 149.3 | 149.3 | 149.3 Mbytes
Step Temp E_pair TotEng Press 
      10    497.02486   -836425.19   -810825.72    59260.714 
      11    601.65141   -841814.22   -810825.91    59489.422 
      12    716.37599   -847724.72   -810827.48    59738.295 
      13    841.27961   -854161.75   -810831.29    60008.162 
      14    976.46663   -861131.81   -810838.49    60300.362 
      15    1122.0668   -868643.09   -810850.57    60616.791 
      16    1278.2373   -876705.56   -810869.41     60959.94 
      17    1445.1655   -885331.16   -810897.31    61332.931 
      18     1623.072   -894534.04   -810937.04    61739.541 
      19    1812.1865   -904337.99   -811000.57    62200.561 
      20    2011.5899   -915379.19   -811771.41    63361.151 
Loop time of 6.08805 on 4 procs for 10 steps with 17280 atoms

Performance: 0.028 ns/day, 845.563 hours/ns, 1.643 timesteps/s
99.2% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.9124     | 5.1008     | 5.3405     |   8.3 | 83.78
Neigh   | 0.023652   | 0.024473   | 0.025996   |   0.6 |  0.40
Comm    | 0.0020971  | 0.24171    | 0.43023    |  38.0 |  3.97
Output  | 0.00056076 | 0.00060701 | 0.00072312 |   0.0 |  0.01
Modify  | 0.71869    | 0.72023    | 0.72107    |   0.1 | 11.83
Other   |            | 0.0001827  |            |       |  0.00

Nlocal:    4320 ave 4320 max 4320 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost:    2856 ave 2856 max 2856 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs:    691892 ave 691892 max 691892 min
Histogram: 4 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2767568
Ave neighs/atom = 160.16
Neighbor list builds = 1
Dangerous builds not checked

Please see the log.cite file for references relevant to this simulation

Total wall time: 0:00:13
